GENERAL INFO

Title: spiroxamine_CONF750_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433710
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C11 1.418178
O1 C5 1.413546
O2 C12 1.414864
O2 C5 1.410507
N3 C18 1.455647
N3 C17 1.453821
N3 C16 1.449207
C4 H22 1.099997
C4 C7 1.531752
C4 C6 1.532288
C4 C8 1.552479
C5 C10 1.527079
C5 C9 1.516393
C6 H23 1.090723
C6 C9 1.527061
C6 H24 1.093919
C7 H26 1.091227
C7 C10 1.525542
C7 H25 1.093400
C8 C15 1.530871
C8 C13 1.530864
C8 C14 1.531440
C9 H28 1.093882
C9 H27 1.093171
C10 H30 1.093435
C10 H29 1.094342
C11 H31 1.094375
C11 C16 1.518870
C11 C12 1.537039
C12 H33 1.089768
C12 H32 1.096590
C13 H35 1.091652
C13 H36 1.092471
C13 H34 1.091737
C14 H37 1.090779
C14 H38 1.092202
C14 H39 1.092948
C15 H41 1.092810
C15 H40 1.092370
C15 H42 1.090643
C16 H43 1.103348
C16 H44 1.093566
C17 C19 1.523735
C17 H46 1.101554
C17 H45 1.093861
C18 H48 1.091542
C18 H47 1.092884
C18 C20 1.525753
C19 C21 1.522060
C19 H50 1.093262
C19 H49 1.093151
C20 H52 1.090823
C20 H51 1.091137
C20 H53 1.090987
C21 H55 1.092423
C21 H56 1.089790
C21 H54 1.090624

Solvation input

CPCM Dielectric -0.02350508Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30104740 Eh
Nuclear Repulsion 1951.31464119 Eh
Electronic Energy -2863.61568860 Eh
One Electron Energy -5116.77715142 Eh
Two Electron Energy 2253.16146282 Eh
Potential Energy -1820.10011093 Eh
Kinetic Energy 907.79906353 Eh
Virial Ratio 2.00495923
Dispersion correction -0.030711786 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.29406 -3.19731 -0.90325
y -17.81283 17.65145 -0.16138
z 0.35082 0.24172 0.59254
μ [Debye] 2.77628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3010474 Eh
Final Single Point Energy -912.33175919
CPCM Dielectric -0.02350508 Eh
Nuclear Repulsion 1951.31464119 Eh
Dispersion correction -0.030711786 Eh

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